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. Author manuscript; available in PMC: 2014 Feb 1.
Published in final edited form as: J Chem Theory Comput. 2013 Jan 10;9(2):1115–1124. doi: 10.1021/ct300996m

Table 3.

Free energies and standard deviations for each observed minimum. The lowest free energy conformation (minimum 1) is selected as a reference. Averages and standard deviations for each run were calculated by dividing the 300K trajectory in 10 equal pieces (50000 frames each). CSA-nBR-REM simulations show more consistent free energy values between each run and lower free energies than T-REM, which suggests more frequent barrier crossings.

Method Starting
structure		 Minimum 1 Minimum 2 Minimum 3 Number of barrier
crossings
T-REM Linear 0.0 1.83 (0.12) 2.32 (0.23) 2291.60 (366.53)
T-REM Helical 0.0 1.70 (0.08) 2.13 (0.24) 2732.20 (264.84)
CSA-nBR-REM Linear 0.0 1.13 (0.04) 1.63 (0.05) 5065.70 (191.83)
CSA-nBR-REM Helical 0.0 1.13 (0.04) 1.64 (0.08) 4931.90 (215.15)